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Computational Vibrational Spectroscopy

open access: yesCHIMIA, 2022
Vibrational spectroscopy is a powerful technique to characterize the near-equilibrium dynamics of molecules in the gas and the condensed phase. This contribution summarizes efforts from computer-based methods to gain insight into the relationship ...
Markus Meuwly
doaj   +6 more sources

Complementary vibrational spectroscopy [PDF]

open access: yesNature Communications, 2019
Generally infrared and Raman spectroscopic methods are needed to study the symmetric and asymmetric molecular vibrational modes. Here the authors demonstrate complementary vibrational spectroscopy to organic molecules by simultaneously measuring their ...
Kazuki Hashimoto   +3 more
doaj   +4 more sources

Vibrational Spectroscopy of Phytochromes. [PDF]

open access: yesBiomolecules, 2023
Phytochromes are biological photoswitches that translate light into physiological functions. Spectroscopic techniques are essential tools for molecular research into these photoreceptors.
Hildebrandt P.
europepmc   +2 more sources

Research Progress in the Detection of Mycotoxins in Cereals and Their Products by Vibrational Spectroscopy. [PDF]

open access: yesFoods
Grains and their derivatives play a crucial role as staple foods for the global population. Identifying grains in the food chain that are free from mycotoxin contamination is essential.
Deng J, Zhao M, Jiang H.
europepmc   +2 more sources

Rapid identification of cellulose nitrate and cellulose acetate film in historic photograph collections

open access: yesHeritage Science, 2020
Cellulose nitrate transparent plastic film was used by photographers and movie filmmakers from its release in the 1880s to the 1950s. The storage of this material is a challenge for cultural institutions because of its instability and hazardous nature ...
Elizabeth A. Carter   +3 more
doaj   +1 more source

Two-dimensional Infrared Spectroscopy Reveals Better Insights of Structure and Dynamics of Protein

open access: yesMolecules, 2021
Proteins play an important role in biological and biochemical processes taking place in the living system. To uncover these fundamental processes of the living system, it is an absolutely necessary task to understand the structure and dynamics of the ...
Kiran Sankar Maiti
doaj   +1 more source

Experimental, DFT dimeric modeling and AIM study of H-bond-mediated composite vibrational structure of Chelidonic acid

open access: yesHeliyon, 2019
The composite vibrational structure near 3650–3200 and 3000–2400 cm−1 in the observed IR absorption spectrum of Chelidonic acid has been explained in terms of intra- and inter-molecular −O−H∙∙∙O H-bonding attributed to monomer and dimer species computed ...
Shivanand S. Malaganvi   +2 more
doaj   +1 more source

DL-3-Aminoisobutyric acid: vibrational, NBO and AIM analysis of N–H⋯O bonded-zwitterionic dimer model

open access: yesHeliyon, 2019
A zwitterionic dimer model constructed of inter-molecular –N–H⋯O bonding has been proposed for the solid sample of DL-3-Aminoisobutyric acid consistent with IR absorption and Raman spectral features measured in the 3500–400/50 cm−1.
Shashikala Yalagi   +2 more
doaj   +1 more source

CARTESIAN AXIS AND PLANE CONVENTIONS IN Cnv SYMMETRY GROUPS

open access: yesQuímica Nova, 2021
In this work, we call the attention to the ambiguity found in the literature when labeling vibrations and molecular orbitals as B1 and B2 for molecules belonging to the C2v point group as, for example, the water molecule.
Lucas A. L. Dias, Roberto B. Faria
doaj   +1 more source

Modal Spectroscopy of Optoexcited Vibrations of a Micron-Scale On-Chip Resonator at Greater than 1 GHz Frequency [PDF]

open access: yes, 2007
We analyze experimentally and theoretically >1 GHz optoexcited mechanical vibration in an on-chip micron-scaled sphere. Different eigen-mechanical modes are excited upon demand by the centrifugal radiation pressure of the optical whispering-gallery-mode,
Carmon, Tal, Vahala, Kerry J.
core   +1 more source

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